Molecule

ID:78879

General Information
Structure
MolImage
Molecular Formula
C₆H₇N₃O₄S
Molecular Mass
217.20248
Exact Mass
217.01572672
Charge
0
InChI
InChI=1S/C6H7N3O4S/c7-5-2-1-4(14(8,12)13)3-6(5)9(10)11/h1-3H,7H2,(H2,8,12,13)
InChIKey
DZJCUJCWFQPICK-UHFFFAOYSA-N
Canonic Smiles
[O-][N+](=O)c1cc(ccc1N)S(=O)(=O)N
Isomeric Smiles
S(=O)(=O)(c1cc(c(cc1)N)[N+](=O)[O-])N
Calculated Properties
JChem
Acid pKa
10.455499
H Acceptors
5
H Donor
2
LogD (pH = 5.5)
0.34033057
LogD (pH = 7.4)
0.33999637
Log P
0.34033483
Molar Refractivity
50.241
Polarizability
18.817461
Polar Surface Area
132.0
Rotatable Bonds
2
Lipinski's Rule of Five
true
Data Source
Names and Identifiers
Registration numbers
Properties
Related Proteins
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Molecular Spectra
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Molecule Details
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References
Bioactivity
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